(5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C17H17FN2O4 — CID 124883736

About (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 124883736) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 124883736
• Molecular Formula: C17H17FN2O4
• Molecular Weight: 332.33 g/mol
• Exact Mass: 332.12
• IUPAC Name: (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1ccc(OC)c2c1CN(C(=O)c1cncc(F)c1)C[C@H]2O
• InChI: InChI=1S/C17H17FN2O4/c1-23-14-3-4-15(24-2)16-12(14)8-20(9-13(16)21)17(22)10-5-11(18)7-19-6-10/h3-7,13,21H,8-9H2,1-2H3/t13-/m1/s1
• InChIKey: KQEBUZLJUKWKFJ-CYBMUJFWSA-N
• XLogP: 1.93
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.33
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 124883736) is (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(OC)c2c1CN(C(=O)c1cncc(F)c1)C[C@H]2O.

What is the InChIKey of (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is KQEBUZLJUKWKFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-23-14-3-4-15(24-2)16-12(14)8-20(9-13(16)21)17(22)10-5-11(18)7-19-6-10/h3-7,13,21H,8-9H2,1-2H3/t13-/m1/s1.

What are the key properties of (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

(5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 332.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-3-pyridinyl)-[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 124883736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).